(6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C39H47FO10 — CID 162094694

IUPAC(6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CO[C@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3F)O[C@@H]2O1
InChIInChI=1S/C39H47FO10/c1-38(2)47-32-29(46-37-35(34(32)48-38)49-39(3,4)50-37)24-44-36-30(40)33(43-22-27-18-12-7-13-19-27)31(42-21-26-16-10-6-11-17-26)28(45-36)23-41-20-25-14-8-5-9-15-25/h5-19,28-37H,20-24H2,1-4H3/t28?,29?,30?,31-,32+,33?,34?,35?,36+,37-/m1/s1
InChIKeyZEBXUFJYYXTHNU-ODTXKLIDSA-N
MW694.79 g/mol
LogP5.85
Rot. Bonds13

About (6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 162094694) has the molecular formula C39H47FO10 and a molecular weight of 694.79 g/mol. Its IUPAC name is (6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID162094694
Molecular FormulaC39H47FO10
Molecular Weight694.79 g/mol
Exact Mass694.32
IUPAC Name(6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CO[C@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3F)O[C@@H]2O1
InChIInChI=1S/C39H47FO10/c1-38(2)47-32-29(46-37-35(34(32)48-38)49-39(3,4)50-37)24-44-36-30(40)33(43-22-27-18-12-7-13-19-27)31(42-21-26-16-10-6-11-17-26)28(45-36)23-41-20-25-14-8-5-9-15-25/h5-19,28-37H,20-24H2,1-4H3/t28?,29?,30?,31-,32+,33?,34?,35?,36+,37-/m1/s1
InChIKeyZEBXUFJYYXTHNU-ODTXKLIDSA-N
XLogP5.85
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 162094694) is (6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)OC2C3OC(C)(C)O[C@H]3C(CO[C@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3F)O[C@@H]2O1.
What is the InChIKey of (6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is ZEBXUFJYYXTHNU-ODTXKLIDSA-N. The full InChI is InChI=1S/C39H47FO10/c1-38(2)47-32-29(46-37-35(34(32)48-38)49-39(3,4)50-37)24-44-36-30(40)33(43-22-27-18-12-7-13-19-27)31(42-21-26-16-10-6-11-17-26)28(45-36)23-41-20-25-14-8-5-9-15-25/h5-19,28-37H,20-24H2,1-4H3/t28?,29?,30?,31-,32+,33?,34?,35?,36+,37-/m1/s1.
What are the key properties of (6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 694.79 g/mol, XLogP of 5.85, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-8-[[(2S,5R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 162094694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).